6-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridazine-4-carboxamide

C28H29N7O3 — CID 138714428

About 6-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridazine-4-carboxamide

6-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridazine-4-carboxamide (PubChem CID 138714428) has the molecular formula C28H29N7O3 and a molecular weight of 511.59 g/mol. Its IUPAC name is 6-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridazine-4-carboxamide.

Molecular Properties

• Compound Name: 6-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridazine-4-carboxamide
• PubChem CID: 138714428
• Molecular Formula: C28H29N7O3
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.23
• IUPAC Name: 6-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridazine-4-carboxamide
• SMILES: Cc1ccc(NC(=O)c2cnnc(C3(C#N)CC3)c2)cc1-c1cc(N2CCOCC2)nc(N2CC(O)C2)c1
• InChI: InChI=1S/C28H29N7O3/c1-18-2-3-21(31-27(37)20-10-24(33-30-14-20)28(17-29)4-5-28)13-23(18)19-11-25(34-6-8-38-9-7-34)32-26(12-19)35-15-22(36)16-35/h2-3,10-14,22,36H,4-9,15-16H2,1H3,(H,31,37)
• InChIKey: NVVYPNQIBZHFGZ-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 127.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridazine-4-carboxamide?

The IUPAC name of 6-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridazine-4-carboxamide (CID 138714428) is 6-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridazine-4-carboxamide.

What is the SMILES notation for 6-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridazine-4-carboxamide?

The canonical SMILES for 6-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridazine-4-carboxamide is Cc1ccc(NC(=O)c2cnnc(C3(C#N)CC3)c2)cc1-c1cc(N2CCOCC2)nc(N2CC(O)C2)c1.

What is the InChIKey of 6-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridazine-4-carboxamide?

The InChIKey is NVVYPNQIBZHFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O3/c1-18-2-3-21(31-27(37)20-10-24(33-30-14-20)28(17-29)4-5-28)13-23(18)19-11-25(34-6-8-38-9-7-34)32-26(12-19)35-15-22(36)16-35/h2-3,10-14,22,36H,4-9,15-16H2,1H3,(H,31,37).

What are the key properties of 6-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridazine-4-carboxamide?

6-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridazine-4-carboxamide has a molecular weight of 511.59 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-cyanocyclopropyl)-N-[3-[2-(3-hydroxyazetidin-1-yl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]pyridazine-4-carboxamide is sourced from PubChem (CID 138714428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).